2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde

C22H28FNO — CID 130470343

IUPAC2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde
SMILESCCCCC(CC)c1ccccc1C(C=O)N(C)c1cccc(F)c1
InChIInChI=1S/C22H28FNO/c1-4-6-10-17(5-2)20-13-7-8-14-21(20)22(16-25)24(3)19-12-9-11-18(23)15-19/h7-9,11-17,22H,4-6,10H2,1-3H3
InChIKeyNQOKQPCIKNTEPL-UHFFFAOYSA-N
MW341.47 g/mol
LogP5.89
Rot. Bonds9

About 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde

2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde (PubChem CID 130470343) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde
PubChem CID130470343
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde
SMILESCCCCC(CC)c1ccccc1C(C=O)N(C)c1cccc(F)c1
InChIInChI=1S/C22H28FNO/c1-4-6-10-17(5-2)20-13-7-8-14-21(20)22(16-25)24(3)19-12-9-11-18(23)15-19/h7-9,11-17,22H,4-6,10H2,1-3H3
InChIKeyNQOKQPCIKNTEPL-UHFFFAOYSA-N
XLogP5.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-Ethyl-3-(3-fluorophenyl)-1-phenylpyrrolidin-2-one
CID 76308903
I+--(2-(Methylphenylamino)acetyl)benzeneacetonitrile
CID 51983
N-methyl-N-phenyl-2-[2-(trifluoromethyl)phenyl]acetamide
CID 168285871
6-[4-(Dimethylamino)phenyl]-4-(4-methylpent-3-enyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24858676
6-[4-(Dimethylamino)phenyl]-4-phenylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859120
6-[4-(Dimethylamino)phenyl]-4-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 24859258
(5S,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 44587334
N-ethyl-2-(4-fluorophenyl)-N-phenylacetamide
CID 1121929
(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-(3-methylbut-2-enyl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24859260
(5R,6R)-6-[4-(dimethylamino)phenyl]-4-methyl-5-pentylcyclohexa-1,3-diene-1-carbaldehyde
CID 44586778
2-(4-Phenylpiperidin-1-yl)-4-fluorobenzaldehyde
CID 129753326
1-(4-Fluorophenyl)-2-(isopropyl(phenyl)amino)ethanone
CID 13448896

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde?
The IUPAC name of 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde (CID 130470343) is 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde.
What is the SMILES notation for 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde?
The canonical SMILES for 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde is CCCCC(CC)c1ccccc1C(C=O)N(C)c1cccc(F)c1.
What is the InChIKey of 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde?
The InChIKey is NQOKQPCIKNTEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO/c1-4-6-10-17(5-2)20-13-7-8-14-21(20)22(16-25)24(3)19-12-9-11-18(23)15-19/h7-9,11-17,22H,4-6,10H2,1-3H3.
What are the key properties of 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde?
2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde has a molecular weight of 341.47 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-N-methylanilino)-2-(2-heptan-3-ylphenyl)acetaldehyde is sourced from PubChem (CID 130470343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).